#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:33:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178656 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/67/4076750.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4076750
loop_
_publ_author_name
'Wenzel, Barbara'
'Lönnecke, Peter'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Early-Transition-Metal Macrocycles as Metalloligands:  Synthesis
 and Structure of Dinuclear Zirconocene Thioglycolates
 [Cp°2Zr{OOC(CH2SCH2)nCOO}2ZrCp°2] (n= 1, 2) and Their Heterobimetallic
 Complexes with Mo0and PdII ‡
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2070
_journal_paper_doi               10.1021/om0110336
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C68 H92 Mo2 O18 S2 Zr2'
_chemical_formula_weight         1635.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.365(2)
_cell_angle_beta                 106.104(2)
_cell_angle_gamma                98.287(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8376(14)
_cell_length_b                   11.1310(16)
_cell_length_c                   17.628(3)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.07
_cell_measurement_theta_min      1.23
_cell_volume                     1793.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19407
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_correction_T_min  0.8646
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0571P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                5649
_reflns_number_total             8607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0110336.cif
_cod_data_source_block           c899_fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1792.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.47003(4) 0.67297(3) 0.37290(2) 0.02537(10) Uani 1 1 d .
Zr1 Zr 0.86923(4) 1.07429(3) 0.26320(2) 0.02097(10) Uani 1 1 d .
S1 S 0.73032(11) 0.74183(10) 0.46904(6) 0.0258(2) Uani 1 1 d .
O1 O 0.7562(3) 0.9460(3) 0.31037(16) 0.0311(7) Uani 1 1 d .
O2 O 0.5900(3) 0.7909(3) 0.31044(16) 0.0322(7) Uani 1 1 d .
O3 O 0.8991(3) 0.8154(2) 0.69394(15) 0.0270(6) Uani 1 1 d .
O4 O 0.9639(3) 0.9328(3) 0.61808(16) 0.0306(7) Uani 1 1 d .
O5 O 0.5267(6) 0.4112(4) 0.2996(3) 0.0962(17) Uani 1 1 d .
O6 O 0.3471(4) 0.8960(3) 0.4448(2) 0.0577(10) Uani 1 1 d .
O7 O 0.3369(4) 0.5237(3) 0.4777(2) 0.0502(9) Uani 1 1 d .
O8 O 0.1691(4) 0.5884(3) 0.2420(2) 0.0575(10) Uani 1 1 d .
O9 O 0.3113(17) 0.5482(10) 0.0297(8) 0.268(6) Uani 1 1 d .
C1 C 0.8714(4) 1.3043(4) 0.3111(2) 0.0295(9) Uani 1 1 d .
C2 C 0.7888(5) 1.2710(4) 0.2289(3) 0.0344(10) Uani 1 1 d .
C3 C 0.6610(5) 1.1861(4) 0.2231(3) 0.0351(10) Uani 1 1 d .
C4 C 0.6678(5) 1.1686(4) 0.3004(3) 0.0341(10) Uani 1 1 d .
C5 C 0.7993(5) 1.2375(4) 0.3547(2) 0.0306(9) Uani 1 1 d .
C6 C 1.0112(4) 0.9429(4) 0.1950(2) 0.0300(9) Uani 1 1 d .
C7 C 0.9695(5) 1.0282(4) 0.1452(2) 0.0298(9) Uani 1 1 d .
C8 C 0.8185(5) 0.9989(4) 0.1108(2) 0.0331(10) Uani 1 1 d .
C9 C 0.7635(5) 0.8967(4) 0.1409(2) 0.0333(10) Uani 1 1 d .
C10 C 0.8835(5) 0.8613(4) 0.1915(3) 0.0316(9) Uani 1 1 d .
C11 C 1.0018(5) 1.4072(4) 0.3478(3) 0.0417(11) Uani 1 1 d .
H11A H 1.0578 1.4124 0.3099 0.050 Uiso 1 1 calc R
H11B H 1.0634 1.3900 0.3973 0.050 Uiso 1 1 calc R
C12 C 0.8151(7) 1.3378(5) 0.1655(3) 0.0605(16) Uani 1 1 d .
H12A H 0.8031 1.4229 0.1786 0.091 Uiso 1 1 calc R
H12B H 0.7466 1.2964 0.1133 0.091 Uiso 1 1 calc R
H12C H 0.9126 1.3374 0.1635 0.091 Uiso 1 1 calc R
C13 C 0.5246(5) 1.1489(5) 0.1522(3) 0.0616(16) Uani 1 1 d .
H13A H 0.4920 1.0594 0.1404 0.092 Uiso 1 1 calc R
H13B H 0.5437 1.1740 0.1054 0.092 Uiso 1 1 calc R
H13C H 0.4505 1.1892 0.1653 0.092 Uiso 1 1 calc R
C14 C 0.5462(5) 1.1007(5) 0.3226(4) 0.0547(14) Uani 1 1 d .
H14A H 0.4701 1.1481 0.3181 0.082 Uiso 1 1 calc R
H14B H 0.5814 1.0901 0.3778 0.082 Uiso 1 1 calc R
H14C H 0.5085 1.0198 0.2864 0.082 Uiso 1 1 calc R
C15 C 0.8463(6) 1.2492(5) 0.4451(3) 0.0479(13) Uani 1 1 d .
H15A H 0.8006 1.3098 0.4695 0.072 Uiso 1 1 calc R
H15B H 0.9504 1.2762 0.4665 0.072 Uiso 1 1 calc R
H15C H 0.8182 1.1693 0.4575 0.072 Uiso 1 1 calc R
C16 C 1.1617(5) 0.9295(5) 0.2330(3) 0.0393(11) Uani 1 1 d .
H16A H 1.1652 0.8908 0.2794 0.047 Uiso 1 1 calc R
H16B H 1.2246 1.0120 0.2528 0.047 Uiso 1 1 calc R
C17 C 1.0710(6) 1.1235(5) 0.1256(3) 0.0475(13) Uani 1 1 d .
H17A H 1.0935 1.0871 0.0778 0.071 Uiso 1 1 calc R
H17B H 1.1591 1.1513 0.1707 0.071 Uiso 1 1 calc R
H17C H 1.0259 1.1937 0.1155 0.071 Uiso 1 1 calc R
C18 C 0.7347(6) 1.0444(5) 0.0390(3) 0.0495(13) Uani 1 1 d .
H18A H 0.7858 1.1254 0.0383 0.074 Uiso 1 1 calc R
H18B H 0.6396 1.0507 0.0430 0.074 Uiso 1 1 calc R
H18C H 0.7252 0.9862 -0.0104 0.074 Uiso 1 1 calc R
C19 C 0.6099(5) 0.8279(5) 0.1153(3) 0.0485(13) Uani 1 1 d .
H19A H 0.5929 0.7618 0.0685 0.073 Uiso 1 1 calc R
H19B H 0.5455 0.8848 0.1016 0.073 Uiso 1 1 calc R
H19C H 0.5917 0.7925 0.1592 0.073 Uiso 1 1 calc R
C20 C 0.8795(6) 0.7509(4) 0.2302(3) 0.0489(13) Uani 1 1 d .
H20A H 0.9116 0.6855 0.2003 0.073 Uiso 1 1 calc R
H20B H 0.7816 0.7211 0.2298 0.073 Uiso 1 1 calc R
H20C H 0.9428 0.7747 0.2855 0.073 Uiso 1 1 calc R
C21 C 0.9539(6) 1.5303(4) 0.3672(3) 0.0568(15) Uani 1 1 d .
H21A H 0.8879 1.5441 0.3187 0.085 Uiso 1 1 calc R
H21B H 1.0378 1.5976 0.3871 0.085 Uiso 1 1 calc R
H21C H 0.9058 1.5272 0.4082 0.085 Uiso 1 1 calc R
C22 C 1.2175(5) 0.8505(5) 0.1734(3) 0.0480(12) Uani 1 1 d .
H22A H 1.1513 0.7711 0.1505 0.072 Uiso 1 1 calc R
H22B H 1.3120 0.8370 0.2015 0.072 Uiso 1 1 calc R
H22C H 1.2247 0.8933 0.1305 0.072 Uiso 1 1 calc R
C23 C 0.7022(4) 0.8678(4) 0.3446(2) 0.0284(9) Uani 1 1 d .
C24 C 0.7846(5) 0.8795(4) 0.4333(2) 0.0370(11) Uani 1 1 d .
H24A H 0.7667 0.9523 0.4657 0.044 Uiso 1 1 calc R
H24B H 0.8883 0.8921 0.4403 0.044 Uiso 1 1 calc R
C25 C 0.7214(4) 0.8081(4) 0.5678(2) 0.0277(9) Uani 1 1 d .
H25A H 0.6704 0.8773 0.5636 0.033 Uiso 1 1 calc R
H25B H 0.6655 0.7451 0.5862 0.033 Uiso 1 1 calc R
C26 C 0.8690(4) 0.8546(4) 0.6301(2) 0.0245(8) Uani 1 1 d .
C27 C 0.5163(6) 0.5084(5) 0.3245(3) 0.0501(13) Uani 1 1 d .
C28 C 0.3972(5) 0.8195(4) 0.4196(3) 0.0338(10) Uani 1 1 d .
C29 C 0.3863(5) 0.5791(4) 0.4382(3) 0.0338(10) Uani 1 1 d .
C30 C 0.2817(5) 0.6212(4) 0.2896(3) 0.0354(10) Uani 1 1 d .
C31 C 0.1973(19) 0.4605(16) -0.0194(8) 0.268(11) Uani 1 1 d .
H31A H 0.1125 0.4982 -0.0351 0.322 Uiso 1 1 calc R
H31B H 0.2189 0.4261 -0.0686 0.322 Uiso 1 1 calc R
C32 C 0.1695(17) 0.3713(13) 0.0175(8) 0.195(7) Uani 1 1 d .
H32A H 0.1476 0.2901 -0.0195 0.234 Uiso 1 1 calc R
H32B H 0.0862 0.3804 0.0365 0.234 Uiso 1 1 calc R
C33 C 0.2862(15) 0.3801(13) 0.0794(9) 0.202(7) Uani 1 1 d .
H33A H 0.3344 0.3110 0.0686 0.243 Uiso 1 1 calc R
H33B H 0.2584 0.3753 0.1282 0.243 Uiso 1 1 calc R
C34 C 0.3837(16) 0.4964(17) 0.0919(7) 0.234(9) Uani 1 1 d .
H34A H 0.3979 0.5488 0.1449 0.281 Uiso 1 1 calc R
H34B H 0.4775 0.4832 0.0871 0.281 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C29 Mo1 C30 86.89(18) . .
C29 Mo1 C28 87.52(17) . .
C30 Mo1 C28 87.80(19) . .
C29 Mo1 C27 86.2(2) . .
C30 Mo1 C27 86.52(19) . .
C28 Mo1 C27 171.7(2) . .
C29 Mo1 O2 173.18(14) . .
C30 Mo1 O2 99.83(14) . .
C28 Mo1 O2 91.56(14) . .
C27 Mo1 O2 95.32(18) . .
C29 Mo1 S1 98.87(13) . .
C30 Mo1 S1 173.39(13) . .
C28 Mo1 S1 95.66(13) . .
C27 Mo1 S1 90.60(14) . .
O2 Mo1 S1 74.49(7) . .
O1 Zr1 O3 133.15(10) . 2_776
O1 Zr1 O4 76.60(10) . 2_776
O3 Zr1 O4 56.57(9) 2_776 2_776
O1 Zr1 C5 85.19(13) . .
O3 Zr1 C5 90.13(12) 2_776 .
O4 Zr1 C5 82.78(12) 2_776 .
O1 Zr1 C9 79.17(13) . .
O3 Zr1 C9 125.30(12) 2_776 .
O4 Zr1 C9 125.49(13) 2_776 .
C5 Zr1 C9 142.27(14) . .
O1 Zr1 C2 124.27(13) . .
O3 Zr1 C2 87.53(13) 2_776 .
O4 Zr1 C2 124.29(12) 2_776 .
C5 Zr1 C2 53.57(14) . .
C9 Zr1 C2 109.76(14) . .
O1 Zr1 C10 74.43(12) . .
O3 Zr1 C10 104.76(12) 2_776 .
O4 Zr1 C10 93.71(12) 2_776 .
C5 Zr1 C10 159.57(14) . .
C9 Zr1 C10 32.45(14) . .
C2 Zr1 C10 139.26(14) . .
O1 Zr1 C3 94.16(14) . .
O3 Zr1 C3 119.49(12) 2_776 .
O4 Zr1 C3 135.79(12) 2_776 .
C5 Zr1 C3 53.18(13) . .
C9 Zr1 C3 93.76(14) . .
C2 Zr1 C3 32.65(14) . .
C10 Zr1 C3 125.79(14) . .
O1 Zr1 C6 102.83(12) . .
O3 Zr1 C6 74.02(12) 2_776 .
O4 Zr1 C6 85.35(12) 2_776 .
C5 Zr1 C6 163.74(14) . .
C9 Zr1 C6 53.92(13) . .
C2 Zr1 C6 127.43(14) . .
C10 Zr1 C6 32.42(13) . .
C3 Zr1 C6 138.47(13) . .
O1 Zr1 C7 127.47(12) . .
O3 Zr1 C7 73.75(11) 2_776 .
O4 Zr1 C7 110.37(12) 2_776 .
C5 Zr1 C7 146.25(14) . .
C9 Zr1 C7 53.78(13) . .
C2 Zr1 C7 95.45(14) . .
C10 Zr1 C7 53.55(13) . .
C3 Zr1 C7 109.30(14) . .
C6 Zr1 C7 32.41(13) . .
O1 Zr1 C1 117.24(12) . .
O3 Zr1 C1 70.34(12) 2_776 .
O4 Zr1 C1 92.60(12) 2_776 .
C5 Zr1 C1 32.12(13) . .
C9 Zr1 C1 141.78(14) . .
C2 Zr1 C1 32.06(13) . .
C10 Zr1 C1 167.83(13) . .
C3 Zr1 C1 53.08(13) . .
C6 Zr1 C1 138.26(14) . .
C7 Zr1 C1 114.39(14) . .
O1 Zr1 C4 71.79(13) . .
O3 Zr1 C4 120.72(12) 2_776 .
O4 Zr1 C4 107.16(12) 2_776 .
C5 Zr1 C4 31.98(13) . .
C9 Zr1 C4 110.31(14) . .
C2 Zr1 C4 53.19(14) . .
C10 Zr1 C4 134.33(14) . .
C3 Zr1 C4 31.67(14) . .
C6 Zr1 C4 164.22(13) . .
C7 Zr1 C4 140.90(14) . .
C1 Zr1 C4 52.66(13) . .
C25 S1 C24 102.0(2) . .
C25 S1 Mo1 107.69(13) . .
C24 S1 Mo1 98.63(14) . .
C23 O1 Zr1 173.2(3) . .
C23 O2 Mo1 124.7(3) . .
C26 O3 Zr1 92.7(2) . 2_776
C26 O4 Zr1 91.6(2) . 2_776
C31 O9 C34 107.7(11) . .
C5 C1 C2 108.5(4) . .
C5 C1 C11 125.3(4) . .
C2 C1 C11 125.6(4) . .
C5 C1 Zr1 72.8(2) . .
C2 C1 Zr1 73.3(2) . .
C11 C1 Zr1 126.8(3) . .
C1 C2 C3 106.9(4) . .
C1 C2 C12 124.5(4) . .
C3 C2 C12 126.9(4) . .
C1 C2 Zr1 74.6(2) . .
C3 C2 Zr1 73.8(2) . .
C12 C2 Zr1 128.6(3) . .
C4 C3 C2 108.1(4) . .
C4 C3 C13 123.6(4) . .
C2 C3 C13 126.3(4) . .
C4 C3 Zr1 74.9(2) . .
C2 C3 Zr1 73.6(2) . .
C13 C3 Zr1 130.1(3) . .
C3 C4 C5 108.6(4) . .
C3 C4 C14 125.0(4) . .
C5 C4 C14 125.9(4) . .
C3 C4 Zr1 73.5(2) . .
C5 C4 Zr1 72.8(2) . .
C14 C4 Zr1 125.8(3) . .
C4 C5 C1 107.8(4) . .
C4 C5 C15 125.7(4) . .
C1 C5 C15 126.2(4) . .
C4 C5 Zr1 75.2(2) . .
C1 C5 Zr1 75.0(2) . .
C15 C5 Zr1 121.1(3) . .
C10 C6 C7 107.6(4) . .
C10 C6 C16 126.0(4) . .
C7 C6 C16 125.8(4) . .
C10 C6 Zr1 73.6(2) . .
C7 C6 Zr1 73.9(2) . .
C16 C6 Zr1 125.3(3) . .
C8 C7 C6 108.4(4) . .
C8 C7 C17 125.8(4) . .
C6 C7 C17 125.4(4) . .
C8 C7 Zr1 74.6(2) . .
C6 C7 Zr1 73.7(2) . .
C17 C7 Zr1 123.1(3) . .
C7 C8 C9 108.2(4) . .
C7 C8 C18 124.9(4) . .
C9 C8 C18 125.1(4) . .
C7 C8 Zr1 73.5(2) . .
C9 C8 Zr1 72.5(2) . .
C18 C8 Zr1 131.8(3) . .
C10 C9 C8 107.3(4) . .
C10 C9 C19 125.6(4) . .
C8 C9 C19 126.6(4) . .
C10 C9 Zr1 74.1(2) . .
C8 C9 Zr1 74.9(2) . .
C19 C9 Zr1 123.0(3) . .
C9 C10 C6 108.5(4) . .
C9 C10 C20 126.3(4) . .
C6 C10 C20 125.0(4) . .
C9 C10 Zr1 73.5(2) . .
C6 C10 Zr1 74.0(2) . .
C20 C10 Zr1 122.2(3) . .
C1 C11 C21 109.5(4) . .
C6 C16 C22 111.7(4) . .
O2 C23 O1 123.4(4) . .
O2 C23 C24 121.7(3) . .
O1 C23 C24 114.9(3) . .
C23 C24 S1 111.4(3) . .
C26 C25 S1 112.9(3) . .
O3 C26 O4 119.1(3) . .
O3 C26 C25 120.1(3) . .
O4 C26 C25 120.8(3) . .
O3 C26 Zr1 59.27(19) . 2_776
O4 C26 Zr1 59.87(19) . 2_776
C25 C26 Zr1 177.2(3) . 2_776
O5 C27 Mo1 171.5(5) . .
O6 C28 Mo1 175.0(4) . .
O7 C29 Mo1 179.5(4) . .
O8 C30 Mo1 177.8(4) . .
C32 C31 O9 110.3(11) . .
C31 C32 C33 107.0(12) . .
C32 C33 C34 109.8(10) . .
O9 C34 C33 102.1(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C29 1.940(4) .
Mo1 C30 1.957(5) .
Mo1 C28 2.019(5) .
Mo1 C27 2.058(6) .
Mo1 O2 2.252(3) .
Mo1 S1 2.5730(11) .
Zr1 O1 2.100(3) .
Zr1 O3 2.283(3) 2_776
Zr1 O4 2.295(3) 2_776
Zr1 C5 2.529(4) .
Zr1 C9 2.532(4) .
Zr1 C2 2.540(4) .
Zr1 C10 2.540(4) .
Zr1 C3 2.542(4) .
Zr1 C6 2.546(4) .
Zr1 C7 2.549(4) .
Zr1 C1 2.557(4) .
Zr1 C4 2.560(4) .
S1 C25 1.808(4) .
S1 C24 1.816(4) .
O1 C23 1.272(5) .
O2 C23 1.227(5) .
O3 C26 1.248(4) .
O3 Zr1 2.283(3) 2_776
O4 C26 1.269(5) .
O4 Zr1 2.295(3) 2_776
O5 C27 1.130(6) .
O6 C28 1.134(5) .
O7 C29 1.159(5) .
O8 C30 1.154(5) .
O9 C31 1.353(14) .
O9 C34 1.390(14) .
C1 C5 1.407(6) .
C1 C2 1.408(6) .
C1 C11 1.500(6) .
C2 C3 1.428(6) .
C2 C12 1.497(6) .
C3 C4 1.392(6) .
C3 C13 1.508(6) .
C4 C5 1.402(6) .
C4 C14 1.501(6) .
C5 C15 1.510(6) .
C6 C10 1.420(6) .
C6 C7 1.422(6) .
C6 C16 1.486(6) .
C7 C8 1.407(6) .
C7 C17 1.499(6) .
C8 C9 1.431(6) .
C8 C18 1.513(6) .
C9 C10 1.417(6) .
C9 C19 1.500(6) .
C10 C20 1.500(6) .
C11 C21 1.530(7) .
C16 C22 1.528(6) .
C23 C24 1.523(6) .
C25 C26 1.515(5) .
C26 Zr1 2.653(4) 2_776
C31 C32 1.309(14) .
C32 C33 1.326(14) .
C33 C34 1.440(15) .
